N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanamide

• ChemBase ID: 194829
• Molecular Formular: C29H37NO3
• Molecular Mass: 447.60898
• Monoisotopic Mass: 447.27734405
• SMILES: c1(occc1)C(c1ccc(cc1)C)CCNC(=O)CC(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: O=C(CC(c1ccc(cc1)OC(C)C)C(C)C)NCCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C29H37NO3/c1-20(2)27(24-12-14-25(15-13-24)33-21(3)4)19-29(31)30-17-16-26(28-7-6-18-32-28)23-10-8-22(5)9-11-23/h6-15,18,20-21,26-27H,16-17,19H2,1-5H3,(H,30,31)
• InChIKey: FWXYDKSGTWJPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-3-(4-isopropoxyphenyl)-4-methylpentanamide

Database IDs

• PubChem SID: 164250739
• PubChem CID: 3805826

CALCULATED PROPERTIES

• Acid pKa: 15.498081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4808526
• LogD (pH = 7.4): 6.480855
• Log P: 6.480855
• Molar Refractivity: 134.1356 cm^3
• Polarizability: 52.14392 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds